8078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 2 3 17 18 5 15 16 4 13 14 6 11 12 6 9 10 7 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.866 2 3.732 3.732 2 2.866 2.4675 3.2646 1.3894 1.788 3.9441 4.3426 4.3426 3.9441 1.788 1.3894 3.2646 2.4675 1 0.5 0.5 -0.5 -0.5 -1 -1.475 -1.475 -0.3923 -1.0826 -1.0826 -0.3923 0.3923 1.0826 1.0826 0.3923 1.475 1.475 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 15.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C06000000000000000000000000000000000000000003000000000000000000000000018000000000008008000000000000000000000000000000000000000000000000000000000020000000000000000000000010000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 cyclohexane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 cyclohexane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 cyclohexane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 cyclohexane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 cyclohexane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XDTMQSROBMDMFD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 84.0939 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H12 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 84.15948 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCCCC1 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCCCC1 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 84.0939 6 0 0 0 0 0 0 0 1 1